REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2a03_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAITLPKLKY ALNALSPHIS EETLSFHYNK HHAGYVNKLN GLIKDTPLAN DATA SEQUENCE KSLTDILKES TGAIFNNAAQ IWNHSFYWDS MGPNCGGEPH GEIKEKIQED DATA SEQUENCE FGSFNNFKDQ FSNVLCGHFG SGWGWLALNK NNKLVILQTH DAGNPIKENT DATA SEQUENCE GIPILTCDVW EHAYYIDYRN DRLSYVKAWW NLVNWNFANE NLKNALN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 A N 2.508 125.335 122.820 0.012 0.000 2.555 2 A HA 0.678 4.998 4.320 0.000 0.000 0.233 2 A C 0.351 177.945 177.584 0.016 0.000 1.060 2 A CA -0.017 52.027 52.037 0.012 0.000 0.759 2 A CB -0.097 18.905 19.000 0.004 0.000 0.995 2 A HN 1.529 nan 8.150 nan 0.000 0.506 3 I N 1.678 122.261 120.570 0.022 0.000 2.588 3 I HA 0.244 4.414 4.170 0.000 0.000 0.283 3 I C 0.964 177.088 176.117 0.013 0.000 1.119 3 I CA 0.643 61.960 61.300 0.029 0.000 1.419 3 I CB 0.736 38.761 38.000 0.042 0.000 1.394 3 I HN 0.829 nan 8.210 nan 0.000 0.562 4 T N 3.879 118.438 114.554 0.009 0.000 2.906 4 T HA 0.456 4.806 4.350 0.000 0.000 0.295 4 T C -0.557 174.117 174.700 -0.042 0.000 1.075 4 T CA -0.969 61.119 62.100 -0.021 0.000 1.005 4 T CB 1.595 70.451 68.868 -0.020 0.000 1.136 4 T HN 0.303 nan 8.240 nan 0.000 0.498 5 L N 2.957 124.117 121.223 -0.106 0.000 2.530 5 L HA 0.392 4.732 4.340 0.000 0.000 0.273 5 L C -2.263 174.559 176.870 -0.079 0.000 1.141 5 L CA -1.189 53.534 54.840 -0.195 0.000 0.905 5 L CB -0.474 41.380 42.059 -0.342 0.000 1.202 5 L HN 0.511 nan 8.230 nan 0.000 0.473 6 P HA 0.262 nan 4.420 nan 0.000 0.271 6 P C -0.757 176.588 177.300 0.075 0.000 1.218 6 P CA -0.207 62.917 63.100 0.040 0.000 0.780 6 P CB 0.272 32.018 31.700 0.078 0.000 0.901 7 K N 2.586 122.993 120.400 0.011 0.000 2.295 7 K HA 0.210 4.530 4.320 0.000 0.000 0.270 7 K C 0.261 176.734 176.600 -0.211 0.000 1.011 7 K CA -0.409 55.846 56.287 -0.053 0.000 0.953 7 K CB -0.479 31.974 32.500 -0.079 0.000 0.956 7 K HN 0.501 nan 8.250 nan 0.000 0.477 8 L N 1.794 122.723 121.223 -0.490 0.000 2.461 8 L HA 0.136 4.476 4.340 0.000 0.000 0.272 8 L C 1.430 177.930 176.870 -0.617 0.000 1.197 8 L CA -0.010 54.361 54.840 -0.782 0.000 0.836 8 L CB 0.857 42.213 42.059 -1.171 0.000 1.105 8 L HN 0.819 nan 8.230 nan 0.000 0.477 9 K N 2.259 122.223 120.400 -0.726 0.000 2.458 9 K HA 0.086 4.406 4.320 0.000 0.000 0.194 9 K C -1.152 175.286 176.600 -0.269 0.000 1.024 9 K CA 0.185 56.232 56.287 -0.400 0.000 1.108 9 K CB 0.088 32.451 32.500 -0.228 0.000 0.846 9 K HN 0.437 nan 8.250 nan 0.000 0.518 10 Y N -3.521 116.670 120.300 -0.182 0.000 2.725 10 Y HA 0.590 5.140 4.550 0.000 0.000 0.333 10 Y C -0.673 175.118 175.900 -0.182 0.000 1.242 10 Y CA -2.270 55.738 58.100 -0.153 0.000 1.059 10 Y CB 0.309 38.689 38.460 -0.133 0.000 1.306 10 Y HN -0.205 nan 8.280 nan 0.000 0.454 11 A N 1.373 124.256 122.820 0.104 0.000 2.406 11 A HA 0.353 4.673 4.320 0.000 0.000 0.243 11 A C 0.892 178.498 177.584 0.038 0.000 1.082 11 A CA -0.403 51.643 52.037 0.014 0.000 0.786 11 A CB -0.061 18.943 19.000 0.007 0.000 1.029 11 A HN 0.988 nan 8.150 nan 0.000 0.495 12 L N 0.446 121.648 121.223 -0.036 0.000 2.191 12 L HA -0.166 4.174 4.340 0.000 0.000 0.212 12 L C 1.779 178.662 176.870 0.021 0.000 1.103 12 L CA 1.553 56.374 54.840 -0.032 0.000 0.769 12 L CB -0.468 41.568 42.059 -0.038 0.000 0.908 12 L HN 0.959 nan 8.230 nan 0.000 0.438 13 N N 0.011 118.721 118.700 0.017 0.000 2.314 13 N HA 0.012 4.752 4.740 0.000 0.000 0.200 13 N C 1.251 176.760 175.510 -0.001 0.000 1.135 13 N CA 0.700 53.759 53.050 0.015 0.000 0.835 13 N CB 0.084 38.574 38.487 0.005 0.000 0.989 13 N HN 0.111 nan 8.380 nan 0.000 0.478 14 A N 0.452 123.269 122.820 -0.005 0.000 2.066 14 A HA 0.132 4.452 4.320 0.000 0.000 0.218 14 A C 1.898 179.401 177.584 -0.136 0.000 1.157 14 A CA 0.534 52.525 52.037 -0.076 0.000 0.670 14 A CB -0.364 18.578 19.000 -0.096 0.000 0.804 14 A HN 0.325 nan 8.150 nan 0.000 0.453 15 L N 0.586 121.750 121.223 -0.098 0.000 2.607 15 L HA 0.090 4.430 4.340 0.000 0.000 0.228 15 L C 1.051 177.951 176.870 0.050 0.000 1.123 15 L CA 0.158 54.972 54.840 -0.042 0.000 0.890 15 L CB -0.290 41.765 42.059 -0.005 0.000 1.103 15 L HN 0.432 nan 8.230 nan 0.000 0.468 16 S N 0.241 115.940 115.700 -0.001 0.000 2.603 16 S HA 0.269 4.739 4.470 0.000 0.000 0.268 16 S C -1.393 173.091 174.600 -0.194 0.000 1.317 16 S CA -0.980 57.189 58.200 -0.052 0.000 1.012 16 S CB 0.780 63.963 63.200 -0.028 0.000 0.926 16 S HN 0.003 nan 8.310 nan 0.000 0.539 17 P HA 0.102 nan 4.420 nan 0.000 0.249 17 P C 0.676 177.878 177.300 -0.162 0.000 1.229 17 P CA 0.346 63.306 63.100 -0.233 0.000 0.788 17 P CB -0.138 31.439 31.700 -0.204 0.000 1.072 18 H N 0.434 119.581 119.070 0.128 0.000 2.326 18 H HA 0.127 4.683 4.556 0.000 0.000 0.301 18 H C 1.013 176.536 175.328 0.325 0.000 1.081 18 H CA 0.878 57.051 56.048 0.208 0.000 1.334 18 H CB 0.075 29.902 29.762 0.109 0.000 1.385 18 H HN 0.222 nan 8.280 nan 0.000 0.504 19 I N 1.685 122.461 120.570 0.342 0.000 2.478 19 I HA 0.086 4.256 4.170 0.000 0.000 0.287 19 I C 0.151 176.399 176.117 0.219 0.000 1.042 19 I CA -0.688 60.830 61.300 0.364 0.000 1.067 19 I CB 2.039 40.310 38.000 0.452 0.000 1.233 19 I HN 0.056 nan 8.210 nan 0.000 0.431 20 S N 3.124 118.929 115.700 0.174 0.000 2.600 20 S HA 0.079 4.549 4.470 0.000 0.000 0.265 20 S C 1.101 175.779 174.600 0.131 0.000 1.325 20 S CA -0.211 58.051 58.200 0.104 0.000 1.002 20 S CB 1.312 64.549 63.200 0.062 0.000 0.921 20 S HN 0.815 nan 8.310 nan 0.000 0.554 21 E N 0.638 120.892 120.200 0.090 0.000 2.153 21 E HA -0.227 4.123 4.350 0.000 0.000 0.194 21 E C 1.725 178.402 176.600 0.129 0.000 0.988 21 E CA 1.657 58.111 56.400 0.091 0.000 0.811 21 E CB -0.361 29.370 29.700 0.053 0.000 0.746 21 E HN 0.869 nan 8.360 nan 0.000 0.466 22 E N 0.046 120.328 120.200 0.137 0.000 2.051 22 E HA -0.174 4.176 4.350 0.000 0.000 0.192 22 E C 1.733 178.506 176.600 0.288 0.000 0.991 22 E CA 2.043 58.561 56.400 0.196 0.000 0.799 22 E CB -0.247 29.544 29.700 0.152 0.000 0.748 22 E HN 0.336 nan 8.360 nan 0.000 0.449 23 T N 0.994 115.702 114.554 0.256 0.000 2.622 23 T HA -0.180 4.170 4.350 0.000 0.000 0.266 23 T C 1.725 176.692 174.700 0.446 0.000 1.047 23 T CA 1.367 63.670 62.100 0.339 0.000 1.159 23 T CB -0.349 68.717 68.868 0.329 0.000 0.863 23 T HN 0.067 nan 8.240 nan 0.000 0.422 24 L N 1.177 122.621 121.223 0.369 0.000 2.081 24 L HA -0.119 4.221 4.340 0.000 0.000 0.212 24 L C 2.764 179.782 176.870 0.247 0.000 1.080 24 L CA 1.579 56.594 54.840 0.292 0.000 0.754 24 L CB -1.007 41.116 42.059 0.107 0.000 0.893 24 L HN 0.260 nan 8.230 nan 0.000 0.433 25 S N -1.294 114.533 115.700 0.211 0.000 2.348 25 S HA -0.212 4.258 4.470 0.000 0.000 0.221 25 S C 2.075 176.739 174.600 0.106 0.000 1.033 25 S CA 1.345 59.620 58.200 0.125 0.000 1.010 25 S CB -0.397 62.849 63.200 0.077 0.000 0.891 25 S HN 0.332 nan 8.310 nan 0.000 0.442 26 F N 0.895 120.956 119.950 0.185 0.000 2.113 26 F HA 0.046 4.573 4.527 0.000 0.000 0.297 26 F C 2.466 178.474 175.800 0.346 0.000 1.103 26 F CA 1.854 59.970 58.000 0.193 0.000 1.248 26 F CB -0.671 38.435 39.000 0.176 0.000 0.999 26 F HN 0.408 nan 8.300 nan 0.000 0.475 27 H N -2.419 116.965 119.070 0.522 0.000 2.357 27 H HA -0.237 4.319 4.556 0.000 0.000 0.301 27 H C 2.138 177.825 175.328 0.599 0.000 1.082 27 H CA 1.634 58.028 56.048 0.575 0.000 1.342 27 H CB -0.060 30.156 29.762 0.757 0.000 1.389 27 H HN 0.293 nan 8.280 nan 0.000 0.511 28 Y N 1.022 121.564 120.300 0.403 0.000 2.177 28 Y HA -0.079 4.471 4.550 0.000 0.000 0.291 28 Y C 2.069 178.016 175.900 0.078 0.000 1.117 28 Y CA 1.230 59.430 58.100 0.166 0.000 1.114 28 Y CB -0.221 38.067 38.460 -0.287 0.000 1.017 28 Y HN 0.174 nan 8.280 nan 0.000 0.505 29 N N -0.051 118.629 118.700 -0.033 0.000 2.457 29 N HA -0.078 4.662 4.740 0.000 0.000 0.180 29 N C 1.311 176.681 175.510 -0.234 0.000 1.050 29 N CA 0.877 53.797 53.050 -0.216 0.000 0.906 29 N CB 0.089 38.487 38.487 -0.148 0.000 0.968 29 N HN 0.365 nan 8.380 nan 0.000 0.445 30 K N -0.241 120.052 120.400 -0.179 0.000 2.267 30 K HA 0.163 4.483 4.320 0.000 0.000 0.213 30 K C 1.750 178.169 176.600 -0.301 0.000 1.060 30 K CA 0.347 56.475 56.287 -0.264 0.000 0.935 30 K CB -0.615 31.701 32.500 -0.308 0.000 1.096 30 K HN 0.203 nan 8.250 nan 0.000 0.468 31 H N 0.587 119.566 119.070 -0.152 0.000 2.256 31 H HA -0.102 4.454 4.556 0.000 0.000 0.299 31 H C 2.231 177.355 175.328 -0.340 0.000 1.071 31 H CA 1.801 57.635 56.048 -0.357 0.000 1.280 31 H CB -0.324 29.219 29.762 -0.365 0.000 1.370 31 H HN 0.412 nan 8.280 nan 0.000 0.490 32 H N 0.299 119.351 119.070 -0.030 0.000 2.321 32 H HA -0.084 4.472 4.556 0.000 0.000 0.300 32 H C 2.288 177.580 175.328 -0.059 0.000 1.087 32 H CA 0.871 56.941 56.048 0.038 0.000 1.319 32 H CB 0.232 30.129 29.762 0.225 0.000 1.379 32 H HN 0.344 nan 8.280 nan 0.000 0.501 33 A N 0.339 123.059 122.820 -0.167 0.000 1.940 33 A HA -0.133 4.187 4.320 0.000 0.000 0.219 33 A C 2.609 180.099 177.584 -0.157 0.000 1.176 33 A CA 1.516 53.405 52.037 -0.246 0.000 0.631 33 A CB -1.236 17.580 19.000 -0.307 0.000 0.814 33 A HN 0.614 nan 8.150 nan 0.000 0.446 34 G N -1.722 106.954 108.800 -0.207 0.000 2.422 34 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 34 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 34 G C 1.411 176.222 174.900 -0.148 0.000 1.146 34 G CA 1.142 46.104 45.100 -0.230 0.000 0.769 34 G HN 0.524 nan 8.290 nan 0.000 0.547 35 Y N 0.703 120.987 120.300 -0.028 0.000 2.181 35 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 35 Y C 3.026 178.933 175.900 0.012 0.000 1.146 35 Y CA 0.648 58.754 58.100 0.009 0.000 1.164 35 Y CB -0.843 37.643 38.460 0.043 0.000 0.982 35 Y HN 0.042 nan 8.280 nan 0.000 0.515 36 V N 0.529 120.534 119.914 0.151 0.000 2.261 36 V HA -0.317 3.803 4.120 0.000 0.000 0.246 36 V C 2.035 178.144 176.094 0.026 0.000 1.047 36 V CA 2.117 64.455 62.300 0.063 0.000 1.015 36 V CB -0.692 31.120 31.823 -0.017 0.000 0.642 36 V HN 0.414 nan 8.190 nan 0.000 0.446 37 N N 0.308 119.000 118.700 -0.013 0.000 2.104 37 N HA -0.193 4.547 4.740 0.000 0.000 0.190 37 N C 1.813 177.322 175.510 -0.001 0.000 1.024 37 N CA 1.536 54.572 53.050 -0.025 0.000 0.853 37 N CB -0.428 38.023 38.487 -0.059 0.000 1.008 37 N HN 0.383 nan 8.380 nan 0.000 0.424 38 K N 1.056 121.464 120.400 0.014 0.000 2.057 38 K HA -0.004 4.316 4.320 0.000 0.000 0.206 38 K C 1.863 178.496 176.600 0.054 0.000 1.050 38 K CA 0.518 56.825 56.287 0.034 0.000 0.935 38 K CB -0.705 31.825 32.500 0.051 0.000 0.715 38 K HN 0.092 nan 8.250 nan 0.000 0.439 39 L N 1.247 122.514 121.223 0.073 0.000 2.012 39 L HA -0.166 4.174 4.340 0.000 0.000 0.210 39 L C 1.487 178.385 176.870 0.046 0.000 1.073 39 L CA 1.906 56.785 54.840 0.066 0.000 0.748 39 L CB -0.909 41.194 42.059 0.072 0.000 0.891 39 L HN 0.251 nan 8.230 nan 0.000 0.431 40 N N 0.152 118.873 118.700 0.034 0.000 2.166 40 N HA -0.114 4.626 4.740 0.000 0.000 0.186 40 N C 1.776 177.298 175.510 0.019 0.000 1.019 40 N CA 1.388 54.451 53.050 0.023 0.000 0.856 40 N CB -0.691 37.803 38.487 0.011 0.000 0.993 40 N HN 0.576 nan 8.380 nan 0.000 0.426 41 G N 1.073 109.884 108.800 0.018 0.000 2.408 41 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 41 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 41 G C 1.690 176.604 174.900 0.023 0.000 1.150 41 G CA 0.242 45.351 45.100 0.016 0.000 0.776 41 G HN 0.226 nan 8.290 nan 0.000 0.542 42 L N 0.654 121.897 121.223 0.033 0.000 2.156 42 L HA 0.068 4.408 4.340 0.000 0.000 0.208 42 L C 2.747 179.639 176.870 0.036 0.000 1.095 42 L CA 0.899 55.762 54.840 0.039 0.000 0.770 42 L CB -0.254 41.836 42.059 0.053 0.000 0.914 42 L HN 0.436 nan 8.230 nan 0.000 0.439 43 I N -3.481 117.110 120.570 0.035 0.000 3.228 43 I HA 0.001 4.171 4.170 0.000 0.000 0.279 43 I C 1.292 177.424 176.117 0.025 0.000 1.221 43 I CA -0.040 61.279 61.300 0.033 0.000 1.458 43 I CB -0.198 37.823 38.000 0.035 0.000 1.105 43 I HN -0.020 nan 8.210 nan 0.000 0.445 44 K N 2.957 123.370 120.400 0.022 0.000 2.530 44 K HA -0.149 4.171 4.320 0.000 0.000 0.280 44 K C -0.156 176.454 176.600 0.016 0.000 1.004 44 K CA 0.951 57.248 56.287 0.016 0.000 1.071 44 K CB 0.121 32.628 32.500 0.013 0.000 0.876 44 K HN 0.343 nan 8.250 nan 0.000 0.487 45 D N 1.392 121.800 120.400 0.014 0.000 2.837 45 D HA -0.163 4.477 4.640 0.000 0.000 0.230 45 D C -0.164 176.146 176.300 0.016 0.000 1.152 45 D CA 1.718 55.726 54.000 0.013 0.000 0.736 45 D CB -1.179 39.629 40.800 0.012 0.000 1.084 45 D HN 0.794 nan 8.370 nan 0.000 0.429 46 T N -4.942 109.623 114.554 0.018 0.000 2.907 46 T HA 0.618 4.968 4.350 0.000 0.000 0.290 46 T C -2.351 172.360 174.700 0.019 0.000 1.066 46 T CA -1.514 60.598 62.100 0.020 0.000 1.012 46 T CB 2.821 71.704 68.868 0.025 0.000 1.184 46 T HN -0.378 nan 8.240 nan 0.000 0.522 47 P HA 0.210 nan 4.420 nan 0.000 0.234 47 P C 0.964 178.276 177.300 0.021 0.000 1.167 47 P CA 0.462 63.573 63.100 0.018 0.000 0.763 47 P CB -0.070 31.640 31.700 0.017 0.000 0.835 48 L N -1.923 119.315 121.223 0.025 0.000 2.592 48 L HA 0.202 4.542 4.340 0.000 0.000 0.227 48 L C 2.213 179.099 176.870 0.027 0.000 1.127 48 L CA 0.144 55.001 54.840 0.028 0.000 0.884 48 L CB -0.654 41.427 42.059 0.036 0.000 1.065 48 L HN -0.064 nan 8.230 nan 0.000 0.457 49 A N 1.138 123.972 122.820 0.023 0.000 1.927 49 A HA -0.230 4.090 4.320 0.000 0.000 0.220 49 A C 1.656 179.252 177.584 0.021 0.000 1.185 49 A CA 2.071 54.121 52.037 0.021 0.000 0.639 49 A CB -0.375 18.636 19.000 0.017 0.000 0.820 49 A HN 0.479 nan 8.150 nan 0.000 0.451 50 N N -0.258 118.454 118.700 0.020 0.000 2.251 50 N HA 0.100 4.840 4.740 0.000 0.000 0.217 50 N C -0.442 175.082 175.510 0.023 0.000 1.124 50 N CA 0.130 53.191 53.050 0.020 0.000 0.843 50 N CB 0.403 38.900 38.487 0.017 0.000 1.024 50 N HN 0.386 nan 8.380 nan 0.000 0.501 51 K N 1.067 121.482 120.400 0.026 0.000 2.154 51 K HA 0.191 4.511 4.320 0.000 0.000 0.264 51 K C 0.863 177.483 176.600 0.034 0.000 1.008 51 K CA -0.183 56.121 56.287 0.029 0.000 0.937 51 K CB 1.143 33.662 32.500 0.031 0.000 1.002 51 K HN 0.132 nan 8.250 nan 0.000 0.469 52 S N 1.042 116.764 115.700 0.037 0.000 2.608 52 S HA 0.034 4.504 4.470 0.000 0.000 0.261 52 S C 1.285 175.916 174.600 0.052 0.000 1.314 52 S CA -0.615 57.612 58.200 0.046 0.000 0.992 52 S CB 0.530 63.759 63.200 0.048 0.000 0.935 52 S HN 0.555 nan 8.310 nan 0.000 0.564 53 L N 1.526 122.790 121.223 0.068 0.000 2.046 53 L HA -0.021 4.319 4.340 0.000 0.000 0.208 53 L C 2.519 179.428 176.870 0.064 0.000 1.077 53 L CA 2.293 57.180 54.840 0.079 0.000 0.747 53 L CB -1.609 40.524 42.059 0.123 0.000 0.896 53 L HN 0.970 nan 8.230 nan 0.000 0.432 54 T N -0.452 114.142 114.554 0.067 0.000 2.684 54 T HA -0.176 4.174 4.350 0.000 0.000 0.267 54 T C 1.500 176.210 174.700 0.017 0.000 1.036 54 T CA 1.615 63.736 62.100 0.035 0.000 1.148 54 T CB -0.365 68.532 68.868 0.048 0.000 0.863 54 T HN 0.395 nan 8.240 nan 0.000 0.436 55 D N 0.846 121.263 120.400 0.028 0.000 2.104 55 D HA -0.026 4.614 4.640 0.000 0.000 0.194 55 D C 2.076 178.395 176.300 0.031 0.000 0.994 55 D CA 0.800 54.815 54.000 0.024 0.000 0.830 55 D CB -0.405 40.411 40.800 0.027 0.000 0.959 55 D HN 0.355 nan 8.370 nan 0.000 0.452 56 I N 0.423 121.017 120.570 0.040 0.000 2.226 56 I HA -0.238 3.932 4.170 0.000 0.000 0.245 56 I C 2.342 178.505 176.117 0.077 0.000 1.100 56 I CA 0.639 61.971 61.300 0.054 0.000 1.374 56 I CB -0.089 37.941 38.000 0.050 0.000 1.057 56 I HN -0.016 nan 8.210 nan 0.000 0.413 57 L N 0.846 122.098 121.223 0.048 0.000 2.083 57 L HA -0.236 4.104 4.340 0.000 0.000 0.209 57 L C 3.058 180.000 176.870 0.119 0.000 1.083 57 L CA 1.706 56.589 54.840 0.070 0.000 0.752 57 L CB -0.831 41.187 42.059 -0.067 0.000 0.899 57 L HN 0.231 nan 8.230 nan 0.000 0.433 58 K N 0.282 120.706 120.400 0.039 0.000 2.062 58 K HA -0.125 4.195 4.320 0.000 0.000 0.205 58 K C 1.840 178.450 176.600 0.017 0.000 1.051 58 K CA 1.503 57.796 56.287 0.010 0.000 0.941 58 K CB -0.607 31.886 32.500 -0.012 0.000 0.719 58 K HN 0.495 nan 8.250 nan 0.000 0.440 59 E N 0.845 121.066 120.200 0.036 0.000 2.170 59 E HA 0.007 4.357 4.350 0.000 0.000 0.191 59 E C 1.216 177.840 176.600 0.039 0.000 0.981 59 E CA 0.663 57.080 56.400 0.027 0.000 0.830 59 E CB 0.222 29.939 29.700 0.028 0.000 0.775 59 E HN 0.600 nan 8.360 nan 0.000 0.470 60 S N 0.614 116.371 115.700 0.095 0.000 2.669 60 S HA 0.402 4.872 4.470 0.000 0.000 0.270 60 S C 0.257 174.925 174.600 0.114 0.000 1.225 60 S CA -0.510 57.761 58.200 0.118 0.000 0.991 60 S CB 1.626 64.921 63.200 0.159 0.000 0.987 60 S HN 0.146 nan 8.310 nan 0.000 0.552 61 T N -3.050 111.570 114.554 0.110 0.000 2.716 61 T HA 0.800 5.150 4.350 0.000 0.000 0.286 61 T C 0.825 175.617 174.700 0.153 0.000 1.052 61 T CA -0.197 61.946 62.100 0.071 0.000 1.024 61 T CB 0.603 69.472 68.868 0.001 0.000 1.349 61 T HN 2.102 nan 8.240 nan 0.000 0.525 62 G N 0.787 109.666 108.800 0.131 0.000 2.582 62 G HA2 0.014 3.974 3.960 0.000 0.000 0.288 62 G HA3 0.014 3.974 3.960 0.000 0.000 0.288 62 G C 1.194 176.211 174.900 0.196 0.000 1.247 62 G CA 1.007 46.194 45.100 0.144 0.000 0.972 62 G HN 1.835 nan 8.290 nan 0.000 0.557 63 A N -0.813 122.099 122.820 0.153 0.000 2.015 63 A HA 0.243 4.563 4.320 0.000 0.000 0.219 63 A C 2.598 180.267 177.584 0.142 0.000 1.163 63 A CA 2.079 54.208 52.037 0.153 0.000 0.646 63 A CB -0.331 18.744 19.000 0.125 0.000 0.806 63 A HN 0.780 nan 8.150 nan 0.000 0.448 64 I N -1.805 118.846 120.570 0.134 0.000 2.179 64 I HA -0.242 3.928 4.170 0.000 0.000 0.242 64 I C 2.345 178.533 176.117 0.120 0.000 1.088 64 I CA 1.706 63.075 61.300 0.115 0.000 1.357 64 I CB -0.376 37.686 38.000 0.105 0.000 1.051 64 I HN 0.468 nan 8.210 nan 0.000 0.409 65 F N 2.374 122.353 119.950 0.048 0.000 2.095 65 F HA -0.267 4.260 4.527 0.000 0.000 0.298 65 F C 2.346 178.174 175.800 0.047 0.000 1.104 65 F CA 1.794 59.815 58.000 0.035 0.000 1.232 65 F CB -0.491 38.523 39.000 0.023 0.000 0.987 65 F HN 0.071 nan 8.300 nan 0.000 0.475 66 N N 0.973 119.722 118.700 0.081 0.000 2.061 66 N HA -0.227 4.513 4.740 0.000 0.000 0.193 66 N C 1.608 177.055 175.510 -0.105 0.000 1.030 66 N CA 1.638 54.702 53.050 0.023 0.000 0.856 66 N CB -0.820 37.788 38.487 0.201 0.000 1.023 66 N HN 0.447 nan 8.380 nan 0.000 0.424 67 N N 0.803 119.496 118.700 -0.012 0.000 2.106 67 N HA -0.034 4.706 4.740 0.000 0.000 0.188 67 N C 1.718 177.187 175.510 -0.069 0.000 1.029 67 N CA 1.120 54.186 53.050 0.026 0.000 0.848 67 N CB -0.237 38.339 38.487 0.148 0.000 1.007 67 N HN 0.199 nan 8.380 nan 0.000 0.423 68 A N 1.468 124.231 122.820 -0.095 0.000 1.892 68 A HA -0.113 4.207 4.320 0.000 0.000 0.218 68 A C 2.399 179.875 177.584 -0.180 0.000 1.188 68 A CA 2.233 54.208 52.037 -0.103 0.000 0.631 68 A CB -0.877 18.059 19.000 -0.106 0.000 0.822 68 A HN 0.360 nan 8.150 nan 0.000 0.447 69 A N -1.569 120.979 122.820 -0.454 0.000 1.930 69 A HA -0.155 4.165 4.320 0.000 0.000 0.217 69 A C 2.107 179.563 177.584 -0.214 0.000 1.175 69 A CA 1.578 53.350 52.037 -0.442 0.000 0.627 69 A CB -0.455 18.027 19.000 -0.864 0.000 0.815 69 A HN 0.510 nan 8.150 nan 0.000 0.443 70 Q N -0.186 119.433 119.800 -0.302 0.000 2.124 70 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 70 Q C 2.101 178.047 176.000 -0.090 0.000 0.977 70 Q CA 1.391 56.975 55.803 -0.365 0.000 0.850 70 Q CB -0.451 27.524 28.738 -1.272 0.000 0.901 70 Q HN 0.802 nan 8.270 nan 0.000 0.429 71 I N -1.014 119.563 120.570 0.013 0.000 2.142 71 I HA -0.273 3.897 4.170 0.000 0.000 0.240 71 I C 2.230 178.532 176.117 0.310 0.000 1.078 71 I CA 1.381 62.861 61.300 0.300 0.000 1.343 71 I CB -0.441 37.722 38.000 0.272 0.000 1.046 71 I HN 0.249 nan 8.210 nan 0.000 0.405 72 W N 2.417 123.740 121.300 0.038 0.000 2.355 72 W HA -0.207 4.453 4.660 0.000 0.000 0.309 72 W C 2.475 178.991 176.519 -0.005 0.000 1.206 72 W CA 1.667 59.036 57.345 0.039 0.000 1.284 72 W CB -0.231 29.201 29.460 -0.046 0.000 1.145 72 W HN 0.074 nan 8.180 nan 0.000 0.502 73 N N -0.624 118.137 118.700 0.102 0.000 2.104 73 N HA -0.210 4.530 4.740 0.000 0.000 0.190 73 N C 1.306 176.503 175.510 -0.521 0.000 1.024 73 N CA 2.095 54.929 53.050 -0.359 0.000 0.853 73 N CB -1.089 36.745 38.487 -1.087 0.000 1.008 73 N HN 0.340 nan 8.380 nan 0.000 0.424 74 H N -0.056 118.791 119.070 -0.373 0.000 2.389 74 H HA 0.149 4.705 4.556 0.000 0.000 0.299 74 H C 2.065 177.111 175.328 -0.470 0.000 1.081 74 H CA 1.314 57.054 56.048 -0.513 0.000 1.345 74 H CB -0.046 29.177 29.762 -0.899 0.000 1.393 74 H HN 0.109 nan 8.280 nan 0.000 0.520 75 S N -0.211 115.490 115.700 0.002 0.000 2.399 75 S HA -0.142 4.328 4.470 0.000 0.000 0.231 75 S C 1.714 176.273 174.600 -0.068 0.000 1.022 75 S CA 0.906 59.216 58.200 0.183 0.000 0.983 75 S CB -0.248 63.046 63.200 0.157 0.000 0.803 75 S HN 0.333 nan 8.310 nan 0.000 0.480 76 F N 0.580 120.310 119.950 -0.367 0.000 2.234 76 F HA 0.043 4.570 4.527 0.000 0.000 0.296 76 F C 2.025 177.754 175.800 -0.117 0.000 1.089 76 F CA 0.571 58.401 58.000 -0.284 0.000 1.343 76 F CB -0.377 38.362 39.000 -0.435 0.000 1.040 76 F HN 0.187 nan 8.300 nan 0.000 0.498 77 Y N -0.301 119.872 120.300 -0.213 0.000 2.097 77 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 77 Y C 1.948 177.693 175.900 -0.258 0.000 1.152 77 Y CA 1.921 59.859 58.100 -0.270 0.000 1.136 77 Y CB -1.181 37.013 38.460 -0.444 0.000 0.975 77 Y HN 0.155 nan 8.280 nan 0.000 0.498 78 W N 0.598 121.822 121.300 -0.126 0.000 2.338 78 W HA -0.211 4.449 4.660 0.000 0.000 0.304 78 W C 2.013 178.349 176.519 -0.306 0.000 1.212 78 W CA 0.771 57.987 57.345 -0.215 0.000 1.264 78 W CB -0.389 28.976 29.460 -0.159 0.000 1.142 78 W HN 0.049 nan 8.180 nan 0.000 0.512 79 D N -0.362 119.822 120.400 -0.359 0.000 2.269 79 D HA -0.088 4.552 4.640 0.000 0.000 0.208 79 D C 1.870 177.495 176.300 -1.125 0.000 0.963 79 D CA 1.064 54.505 54.000 -0.933 0.000 0.864 79 D CB -0.415 39.445 40.800 -1.566 0.000 0.936 79 D HN 0.006 nan 8.370 nan 0.000 0.505 80 S N -0.348 114.980 115.700 -0.619 0.000 2.607 80 S HA 0.118 4.588 4.470 0.000 0.000 0.224 80 S C 0.916 175.376 174.600 -0.232 0.000 0.969 80 S CA 0.308 58.389 58.200 -0.198 0.000 0.927 80 S CB 0.251 63.489 63.200 0.062 0.000 0.772 80 S HN 0.210 nan 8.310 nan 0.000 0.533 81 M N -0.525 118.920 119.600 -0.258 0.000 2.755 81 M HA 0.671 5.151 4.480 0.000 0.000 0.298 81 M C 0.010 176.149 176.300 -0.268 0.000 1.251 81 M CA -0.702 54.408 55.300 -0.316 0.000 0.817 81 M CB 2.421 34.848 32.600 -0.288 0.000 1.760 81 M HN 0.124 nan 8.290 nan 0.000 0.473 82 G N 0.447 109.000 108.800 -0.413 0.000 2.356 82 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 82 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 82 G C -3.462 171.178 174.900 -0.432 0.000 1.423 82 G CA -0.725 44.056 45.100 -0.533 0.000 0.806 82 G HN 0.376 nan 8.290 nan 0.000 0.527 83 P HA 0.228 nan 4.420 nan 0.000 0.276 83 P C -0.013 177.212 177.300 -0.125 0.000 1.244 83 P CA -0.037 62.936 63.100 -0.211 0.000 0.801 83 P CB 0.437 32.036 31.700 -0.170 0.000 1.006 84 N N -1.989 116.666 118.700 -0.075 0.000 2.716 84 N HA -0.172 4.568 4.740 0.000 0.000 0.250 84 N C -0.008 175.478 175.510 -0.040 0.000 1.033 84 N CA 0.435 53.459 53.050 -0.043 0.000 0.727 84 N CB -1.780 36.689 38.487 -0.029 0.000 0.950 84 N HN 0.416 nan 8.380 nan 0.000 0.541 85 C N -1.565 117.692 119.300 -0.072 0.000 3.959 85 C HA 0.921 5.381 4.460 0.000 0.000 0.311 85 C C 1.709 176.661 174.990 -0.063 0.000 3.901 85 C CA 0.295 59.273 59.018 -0.066 0.000 1.701 85 C CB 0.593 28.228 27.740 -0.175 0.000 4.451 85 C HN 0.851 nan 8.230 nan 0.000 0.532 86 G N -0.211 108.504 108.800 -0.143 0.000 2.598 86 G HA2 0.351 4.311 3.960 0.000 0.000 0.244 86 G HA3 0.351 4.311 3.960 0.000 0.000 0.244 86 G C 0.540 175.577 174.900 0.228 0.000 1.302 86 G CA 0.243 45.304 45.100 -0.066 0.000 0.903 86 G HN 2.698 nan 8.290 nan 0.000 0.575 87 G N -1.334 107.600 108.800 0.223 0.000 2.601 87 G HA2 0.074 4.034 3.960 0.000 0.000 0.261 87 G HA3 0.074 4.034 3.960 0.000 0.000 0.261 87 G C 0.057 175.105 174.900 0.247 0.000 1.289 87 G CA 0.829 46.060 45.100 0.218 0.000 0.920 87 G HN 1.494 nan 8.290 nan 0.000 0.571 88 E N 2.138 122.319 120.200 -0.033 0.000 2.366 88 E HA 0.348 4.698 4.350 0.000 0.000 0.266 88 E C -1.717 174.400 176.600 -0.804 0.000 1.051 88 E CA -1.120 54.990 56.400 -0.484 0.000 0.884 88 E CB 0.993 30.506 29.700 -0.311 0.000 1.006 88 E HN 0.401 nan 8.360 nan 0.000 0.417 89 P HA 0.046 nan 4.420 nan 0.000 0.273 89 P C -0.429 176.391 177.300 -0.801 0.000 1.250 89 P CA 0.293 62.199 63.100 -1.989 0.000 0.793 89 P CB 0.653 31.163 31.700 -1.983 0.000 1.011 90 H N -2.751 115.980 119.070 -0.566 0.000 3.008 90 H HA 0.545 5.101 4.556 0.000 0.000 0.354 90 H C 0.368 175.593 175.328 -0.173 0.000 1.252 90 H CA -0.408 55.472 56.048 -0.280 0.000 1.117 90 H CB 0.894 30.553 29.762 -0.171 0.000 1.857 90 H HN 0.830 nan 8.280 nan 0.000 0.547 91 G N 1.030 109.814 108.800 -0.027 0.000 2.598 91 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 91 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 91 G C 0.731 175.579 174.900 -0.087 0.000 1.302 91 G CA 0.522 45.599 45.100 -0.039 0.000 0.903 91 G HN 0.643 nan 8.290 nan 0.000 0.575 92 E N -0.757 119.405 120.200 -0.062 0.000 2.130 92 E HA -0.149 4.201 4.350 0.000 0.000 0.196 92 E C 2.590 179.143 176.600 -0.079 0.000 0.998 92 E CA 1.571 57.938 56.400 -0.054 0.000 0.806 92 E CB -0.147 29.534 29.700 -0.031 0.000 0.738 92 E HN 0.515 nan 8.360 nan 0.000 0.459 93 I N 1.511 122.014 120.570 -0.111 0.000 2.394 93 I HA -0.223 3.947 4.170 0.000 0.000 0.251 93 I C 2.281 178.272 176.117 -0.210 0.000 1.136 93 I CA 1.334 62.559 61.300 -0.125 0.000 1.425 93 I CB -0.133 37.820 38.000 -0.079 0.000 1.079 93 I HN -0.049 nan 8.210 nan 0.000 0.425 94 K N 0.397 120.632 120.400 -0.275 0.000 2.026 94 K HA -0.216 4.104 4.320 0.000 0.000 0.208 94 K C 2.021 178.539 176.600 -0.136 0.000 1.048 94 K CA 1.799 57.921 56.287 -0.275 0.000 0.929 94 K CB -0.177 32.162 32.500 -0.269 0.000 0.713 94 K HN 0.408 nan 8.250 nan 0.000 0.439 95 E N 0.210 120.354 120.200 -0.094 0.000 2.085 95 E HA -0.226 4.124 4.350 0.000 0.000 0.194 95 E C 2.008 178.591 176.600 -0.030 0.000 0.994 95 E CA 1.257 57.627 56.400 -0.049 0.000 0.801 95 E CB 0.038 29.715 29.700 -0.039 0.000 0.743 95 E HN 0.088 nan 8.360 nan 0.000 0.453 96 K N 0.939 121.317 120.400 -0.035 0.000 2.103 96 K HA -0.033 4.287 4.320 0.000 0.000 0.204 96 K C 1.795 178.413 176.600 0.030 0.000 1.052 96 K CA 0.810 57.091 56.287 -0.011 0.000 0.945 96 K CB -0.104 32.388 32.500 -0.012 0.000 0.722 96 K HN 0.069 nan 8.250 nan 0.000 0.443 97 I N 1.286 121.873 120.570 0.028 0.000 2.202 97 I HA -0.316 3.854 4.170 0.000 0.000 0.242 97 I C 2.475 178.723 176.117 0.218 0.000 1.091 97 I CA 1.452 62.838 61.300 0.143 0.000 1.368 97 I CB -0.435 37.537 38.000 -0.047 0.000 1.058 97 I HN 0.344 nan 8.210 nan 0.000 0.410 98 Q N 0.788 120.651 119.800 0.105 0.000 2.124 98 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 98 Q C 1.883 177.934 176.000 0.086 0.000 0.977 98 Q CA 1.609 57.477 55.803 0.108 0.000 0.850 98 Q CB -0.367 28.403 28.738 0.054 0.000 0.901 98 Q HN 0.359 nan 8.270 nan 0.000 0.429 99 E N 1.812 122.040 120.200 0.046 0.000 2.017 99 E HA -0.178 4.172 4.350 0.000 0.000 0.193 99 E C 1.418 178.010 176.600 -0.014 0.000 0.997 99 E CA 1.954 58.361 56.400 0.013 0.000 0.804 99 E CB -0.221 29.474 29.700 -0.007 0.000 0.757 99 E HN 0.415 nan 8.360 nan 0.000 0.448 100 D N -1.319 119.050 120.400 -0.051 0.000 2.277 100 D HA -0.063 4.577 4.640 0.000 0.000 0.208 100 D C 0.776 176.807 176.300 -0.448 0.000 0.962 100 D CA 0.672 54.519 54.000 -0.254 0.000 0.865 100 D CB 0.039 40.627 40.800 -0.354 0.000 0.939 100 D HN 0.257 nan 8.370 nan 0.000 0.510 101 F N -1.198 118.789 119.950 0.062 0.000 2.706 101 F HA 0.315 4.842 4.527 0.000 0.000 0.313 101 F C 1.953 177.800 175.800 0.078 0.000 1.096 101 F CA 0.154 58.215 58.000 0.101 0.000 1.219 101 F CB 1.010 40.118 39.000 0.181 0.000 1.051 101 F HN 0.004 nan 8.300 nan 0.000 0.568 102 G N 0.688 109.591 108.800 0.172 0.000 2.640 102 G HA2 -0.281 3.679 3.960 0.000 0.000 0.226 102 G HA3 -0.281 3.679 3.960 0.000 0.000 0.226 102 G C 0.364 175.339 174.900 0.125 0.000 1.222 102 G CA 0.333 45.504 45.100 0.118 0.000 0.729 102 G HN 0.818 nan 8.290 nan 0.000 0.516 103 S N -1.196 114.608 115.700 0.173 0.000 2.565 103 S HA 0.632 5.102 4.470 0.000 0.000 0.269 103 S C 0.330 175.049 174.600 0.198 0.000 1.153 103 S CA 0.387 58.677 58.200 0.150 0.000 0.835 103 S CB 1.272 64.528 63.200 0.093 0.000 1.122 103 S HN 1.406 nan 8.310 nan 0.000 0.462 104 F N 2.819 122.795 119.950 0.044 0.000 2.069 104 F HA -0.052 4.475 4.527 0.000 0.000 0.298 104 F C 1.868 177.699 175.800 0.052 0.000 1.113 104 F CA 2.307 60.335 58.000 0.046 0.000 1.214 104 F CB -0.974 38.001 39.000 -0.042 0.000 0.978 104 F HN 0.689 nan 8.300 nan 0.000 0.474 105 N N 0.949 119.481 118.700 -0.280 0.000 2.094 105 N HA -0.261 4.479 4.740 0.000 0.000 0.191 105 N C 1.684 177.020 175.510 -0.290 0.000 1.023 105 N CA 1.534 54.347 53.050 -0.396 0.000 0.857 105 N CB -0.972 37.412 38.487 -0.171 0.000 1.013 105 N HN 0.393 nan 8.380 nan 0.000 0.426 106 N N 0.397 119.037 118.700 -0.099 0.000 2.120 106 N HA -0.143 4.597 4.740 0.000 0.000 0.188 106 N C 1.538 177.024 175.510 -0.039 0.000 1.024 106 N CA 0.762 53.805 53.050 -0.012 0.000 0.852 106 N CB -0.450 38.108 38.487 0.118 0.000 1.003 106 N HN 0.234 nan 8.380 nan 0.000 0.424 107 F N 1.504 121.309 119.950 -0.241 0.000 2.102 107 F HA -0.032 4.495 4.527 0.000 0.000 0.298 107 F C 2.274 177.894 175.800 -0.300 0.000 1.105 107 F CA 1.646 59.356 58.000 -0.483 0.000 1.239 107 F CB -0.579 38.024 39.000 -0.662 0.000 0.991 107 F HN 0.014 nan 8.300 nan 0.000 0.474 108 K N 0.129 120.051 120.400 -0.796 0.000 2.057 108 K HA -0.198 4.122 4.320 0.000 0.000 0.207 108 K C 1.751 178.033 176.600 -0.531 0.000 1.049 108 K CA 2.035 57.708 56.287 -1.023 0.000 0.931 108 K CB -0.374 31.196 32.500 -1.550 0.000 0.714 108 K HN 0.217 nan 8.250 nan 0.000 0.440 109 D N 0.672 120.836 120.400 -0.392 0.000 2.117 109 D HA -0.156 4.484 4.640 0.000 0.000 0.197 109 D C 2.016 178.254 176.300 -0.103 0.000 0.987 109 D CA 1.221 55.101 54.000 -0.200 0.000 0.829 109 D CB -0.091 40.620 40.800 -0.148 0.000 0.961 109 D HN 0.376 nan 8.370 nan 0.000 0.460 110 Q N -0.986 118.759 119.800 -0.091 0.000 2.123 110 Q HA -0.096 4.244 4.340 0.000 0.000 0.199 110 Q C 1.940 177.965 176.000 0.042 0.000 0.966 110 Q CA 0.593 56.403 55.803 0.011 0.000 0.845 110 Q CB -0.095 28.704 28.738 0.102 0.000 0.907 110 Q HN 0.215 nan 8.270 nan 0.000 0.439 111 F N 0.884 120.687 119.950 -0.245 0.000 2.146 111 F HA -0.146 4.381 4.527 0.000 0.000 0.298 111 F C 2.259 178.039 175.800 -0.033 0.000 1.096 111 F CA 1.226 59.121 58.000 -0.175 0.000 1.275 111 F CB -0.253 38.502 39.000 -0.408 0.000 1.008 111 F HN -0.096 nan 8.300 nan 0.000 0.480 112 S N 0.611 116.346 115.700 0.059 0.000 2.368 112 S HA -0.205 4.265 4.470 0.000 0.000 0.225 112 S C 1.759 176.305 174.600 -0.089 0.000 1.030 112 S CA 1.389 59.593 58.200 0.007 0.000 0.999 112 S CB -0.502 62.775 63.200 0.128 0.000 0.844 112 S HN 0.422 nan 8.310 nan 0.000 0.459 113 N N 1.302 119.970 118.700 -0.054 0.000 2.120 113 N HA -0.043 4.697 4.740 0.000 0.000 0.188 113 N C 1.754 177.236 175.510 -0.047 0.000 1.024 113 N CA 0.881 53.908 53.050 -0.039 0.000 0.852 113 N CB -0.800 37.682 38.487 -0.009 0.000 1.003 113 N HN 0.199 nan 8.380 nan 0.000 0.424 114 V N 1.709 121.588 119.914 -0.057 0.000 2.295 114 V HA -0.155 3.965 4.120 0.000 0.000 0.246 114 V C 2.396 178.417 176.094 -0.122 0.000 1.049 114 V CA 1.156 63.431 62.300 -0.042 0.000 1.024 114 V CB -0.481 31.346 31.823 0.007 0.000 0.648 114 V HN 0.223 nan 8.190 nan 0.000 0.447 115 L N -0.892 120.142 121.223 -0.316 0.000 2.017 115 L HA -0.233 4.107 4.340 0.000 0.000 0.208 115 L C 2.577 179.331 176.870 -0.194 0.000 1.073 115 L CA 1.707 56.324 54.840 -0.372 0.000 0.745 115 L CB -0.728 40.968 42.059 -0.606 0.000 0.894 115 L HN 0.380 nan 8.230 nan 0.000 0.432 116 C N -0.188 119.019 119.300 -0.156 0.000 2.432 116 C HA -0.028 4.432 4.460 0.000 0.000 0.280 116 C C 2.599 177.569 174.990 -0.034 0.000 1.353 116 C CA 0.850 59.809 59.018 -0.099 0.000 1.766 116 C CB -1.392 26.297 27.740 -0.085 0.000 1.924 116 C HN 0.703 nan 8.230 nan 0.000 0.509 117 G N -1.736 107.060 108.800 -0.007 0.000 2.838 117 G HA2 0.022 3.982 3.960 0.000 0.000 0.210 117 G HA3 0.022 3.982 3.960 0.000 0.000 0.210 117 G C 0.251 175.196 174.900 0.075 0.000 1.153 117 G CA -0.014 45.105 45.100 0.030 0.000 0.778 117 G HN 0.652 nan 8.290 nan 0.000 0.539 118 H N 0.072 119.142 119.070 0.001 0.000 3.046 118 H HA 0.272 4.828 4.556 0.000 0.000 0.303 118 H C -0.851 174.529 175.328 0.086 0.000 1.002 118 H CA -0.706 55.366 56.048 0.039 0.000 1.460 118 H CB 0.101 29.853 29.762 -0.017 0.000 1.493 118 H HN -0.010 nan 8.280 nan 0.000 0.559 119 F N 5.687 125.329 119.950 -0.513 0.000 2.404 119 F HA 0.429 4.956 4.527 0.000 0.000 0.345 119 F C 0.933 176.571 175.800 -0.271 0.000 1.110 119 F CA 0.919 58.737 58.000 -0.302 0.000 1.130 119 F CB 0.135 39.002 39.000 -0.221 0.000 1.129 119 F HN 0.935 nan 8.300 nan 0.000 0.500 120 G N 3.303 111.583 108.800 -0.867 0.000 2.642 120 G HA2 -0.179 3.781 3.960 0.000 0.000 0.231 120 G HA3 -0.179 3.781 3.960 0.000 0.000 0.231 120 G C -0.767 173.870 174.900 -0.437 0.000 1.338 120 G CA -0.490 44.236 45.100 -0.624 0.000 0.883 120 G HN 0.858 nan 8.290 nan 0.000 0.570 121 S N 0.498 115.771 115.700 -0.712 0.000 2.565 121 S HA 0.736 5.206 4.470 0.000 0.000 0.274 121 S C 0.842 174.964 174.600 -0.797 0.000 1.309 121 S CA 0.987 58.493 58.200 -1.156 0.000 1.043 121 S CB 1.088 62.993 63.200 -2.159 0.000 0.939 121 S HN 2.204 nan 8.310 nan 0.000 0.504 122 G N 1.062 109.451 108.800 -0.685 0.000 2.336 122 G HA2 0.443 4.403 3.960 0.000 0.000 0.286 122 G HA3 0.443 4.403 3.960 0.000 0.000 0.286 122 G C -2.578 171.994 174.900 -0.547 0.000 1.269 122 G CA -0.890 44.023 45.100 -0.312 0.000 0.873 122 G HN 0.577 nan 8.290 nan 0.000 0.494 123 W N -0.657 120.464 121.300 -0.298 0.000 3.127 123 W HA 0.650 5.311 4.660 0.000 0.000 0.330 123 W C 0.220 176.479 176.519 -0.433 0.000 1.187 123 W CA -0.221 56.895 57.345 -0.382 0.000 1.198 123 W CB 2.328 31.592 29.460 -0.326 0.000 1.408 123 W HN 0.927 nan 8.180 nan 0.000 0.529 124 G N 0.809 109.407 108.800 -0.336 0.000 2.388 124 G HA2 0.678 4.638 3.960 0.000 0.000 0.330 124 G HA3 0.678 4.638 3.960 0.000 0.000 0.330 124 G C -2.166 172.695 174.900 -0.065 0.000 1.142 124 G CA -0.585 44.419 45.100 -0.161 0.000 0.908 124 G HN 0.426 nan 8.290 nan 0.000 0.473 125 W N 1.165 122.784 121.300 0.531 0.000 2.883 125 W HA 0.501 5.161 4.660 0.000 0.000 0.335 125 W C -0.713 176.020 176.519 0.357 0.000 1.083 125 W CA -0.925 56.680 57.345 0.434 0.000 1.233 125 W CB 2.170 31.793 29.460 0.272 0.000 1.412 125 W HN 0.425 nan 8.180 nan 0.000 0.490 126 L N 3.578 125.031 121.223 0.384 0.000 2.276 126 L HA 0.846 5.186 4.340 0.000 0.000 0.286 126 L C -0.195 176.887 176.870 0.353 0.000 1.061 126 L CA -0.287 54.719 54.840 0.278 0.000 0.807 126 L CB 0.327 42.465 42.059 0.131 0.000 1.177 126 L HN 0.524 nan 8.230 nan 0.000 0.429 127 A N 4.681 127.674 122.820 0.288 0.000 2.556 127 A HA 0.689 5.009 4.320 0.000 0.000 0.294 127 A C -1.825 175.846 177.584 0.145 0.000 1.091 127 A CA -0.658 51.502 52.037 0.205 0.000 0.704 127 A CB 1.297 20.385 19.000 0.148 0.000 1.300 127 A HN 0.687 nan 8.150 nan 0.000 0.406 128 L N 2.183 123.462 121.223 0.094 0.000 2.264 128 L HA 0.469 4.809 4.340 0.000 0.000 0.289 128 L C 0.250 177.141 176.870 0.034 0.000 1.044 128 L CA -0.255 54.621 54.840 0.060 0.000 0.807 128 L CB 0.670 42.755 42.059 0.045 0.000 1.192 128 L HN 0.906 nan 8.230 nan 0.000 0.425 129 N N 3.670 122.385 118.700 0.026 0.000 2.418 129 N HA 0.187 4.927 4.740 0.000 0.000 0.283 129 N C 0.405 175.914 175.510 -0.002 0.000 1.267 129 N CA -0.245 52.811 53.050 0.010 0.000 0.975 129 N CB 0.388 38.883 38.487 0.014 0.000 1.167 129 N HN 0.361 nan 8.380 nan 0.000 0.581 130 K N -0.457 119.938 120.400 -0.008 0.000 2.209 130 K HA -0.005 4.315 4.320 0.000 0.000 0.204 130 K C 0.242 176.836 176.600 -0.010 0.000 1.048 130 K CA 0.821 57.101 56.287 -0.012 0.000 0.940 130 K CB -0.448 32.044 32.500 -0.014 0.000 0.729 130 K HN 0.552 nan 8.250 nan 0.000 0.451 131 N N 1.803 120.497 118.700 -0.010 0.000 2.362 131 N HA -0.023 4.717 4.740 0.000 0.000 0.204 131 N C -0.471 175.031 175.510 -0.013 0.000 1.166 131 N CA 0.033 53.076 53.050 -0.012 0.000 0.831 131 N CB 0.033 38.512 38.487 -0.014 0.000 1.008 131 N HN 0.106 nan 8.380 nan 0.000 0.472 132 N N 0.777 119.472 118.700 -0.009 0.000 2.740 132 N HA -0.200 4.540 4.740 0.000 0.000 0.248 132 N C -0.319 175.183 175.510 -0.013 0.000 1.062 132 N CA 0.924 53.970 53.050 -0.007 0.000 0.704 132 N CB -0.971 37.512 38.487 -0.007 0.000 0.968 132 N HN 0.498 nan 8.380 nan 0.000 0.547 133 K N 0.668 121.058 120.400 -0.017 0.000 2.270 133 K HA 0.426 4.746 4.320 0.000 0.000 0.255 133 K C 0.145 176.734 176.600 -0.018 0.000 0.936 133 K CA -0.613 55.651 56.287 -0.038 0.000 0.809 133 K CB 1.117 33.582 32.500 -0.059 0.000 1.131 133 K HN 0.058 nan 8.250 nan 0.000 0.427 134 L N 4.660 125.869 121.223 -0.023 0.000 2.455 134 L HA 0.154 4.494 4.340 0.000 0.000 0.272 134 L C 0.019 176.929 176.870 0.067 0.000 1.174 134 L CA -0.284 54.597 54.840 0.067 0.000 0.869 134 L CB 0.642 42.800 42.059 0.165 0.000 1.130 134 L HN 0.422 nan 8.230 nan 0.000 0.474 135 V N 1.643 121.689 119.914 0.220 0.000 3.040 135 V HA 0.569 4.689 4.120 0.000 0.000 0.312 135 V C -0.409 175.953 176.094 0.448 0.000 1.115 135 V CA -0.918 61.559 62.300 0.296 0.000 0.998 135 V CB 2.234 34.159 31.823 0.171 0.000 1.042 135 V HN 0.496 nan 8.190 nan 0.000 0.433 136 I N 3.106 123.982 120.570 0.510 0.000 2.331 136 I HA 0.530 4.700 4.170 0.000 0.000 0.292 136 I C -0.462 175.908 176.117 0.421 0.000 0.998 136 I CA -0.206 61.407 61.300 0.522 0.000 1.267 136 I CB 1.273 39.619 38.000 0.577 0.000 1.386 136 I HN 0.478 nan 8.210 nan 0.000 0.476 137 L N 6.468 127.972 121.223 0.468 0.000 2.333 137 L HA 0.586 4.926 4.340 0.000 0.000 0.263 137 L C -0.681 176.485 176.870 0.493 0.000 1.014 137 L CA -0.766 54.313 54.840 0.399 0.000 0.820 137 L CB 2.007 44.245 42.059 0.298 0.000 1.352 137 L HN 0.562 nan 8.230 nan 0.000 0.421 138 Q N 0.037 120.072 119.800 0.391 0.000 2.397 138 Q HA 0.779 5.119 4.340 0.000 0.000 0.275 138 Q C -1.282 174.944 176.000 0.377 0.000 1.090 138 Q CA -0.820 55.206 55.803 0.371 0.000 0.809 138 Q CB 2.539 31.422 28.738 0.241 0.000 1.362 138 Q HN 0.660 nan 8.270 nan 0.000 0.431 139 T N -1.882 112.921 114.554 0.415 0.000 2.906 139 T HA 0.438 4.788 4.350 0.000 0.000 0.295 139 T C -1.059 173.904 174.700 0.438 0.000 1.075 139 T CA -0.702 61.655 62.100 0.429 0.000 1.005 139 T CB 1.518 70.682 68.868 0.493 0.000 1.136 139 T HN 0.676 nan 8.240 nan 0.000 0.498 140 H N 0.697 119.973 119.070 0.344 0.000 2.467 140 H HA 0.470 5.026 4.556 0.000 0.000 0.331 140 H C 0.456 175.991 175.328 0.346 0.000 1.120 140 H CA 0.660 56.905 56.048 0.329 0.000 1.270 140 H CB 0.552 30.457 29.762 0.238 0.000 1.466 140 H HN 0.900 nan 8.280 nan 0.000 0.504 141 D N 2.156 122.510 120.400 -0.078 0.000 4.072 141 D HA -0.317 4.323 4.640 0.000 0.000 0.146 141 D C 0.824 177.595 176.300 0.786 0.000 0.777 141 D CA 2.445 56.570 54.000 0.208 0.000 1.099 141 D CB -1.252 39.623 40.800 0.124 0.000 0.497 141 D HN 0.609 nan 8.370 nan 0.000 0.483 142 A N 1.406 124.573 122.820 0.579 0.000 2.308 142 A HA 0.509 4.829 4.320 0.000 0.000 0.217 142 A C 1.182 178.951 177.584 0.308 0.000 1.216 142 A CA 1.011 53.305 52.037 0.428 0.000 0.864 142 A CB -0.243 18.892 19.000 0.224 0.000 0.902 142 A HN 0.513 nan 8.150 nan 0.000 0.499 143 G N 0.833 109.866 108.800 0.387 0.000 2.491 143 G HA2 0.384 4.344 3.960 0.000 0.000 0.238 143 G HA3 0.384 4.344 3.960 0.000 0.000 0.238 143 G C -0.279 174.714 174.900 0.156 0.000 1.277 143 G CA 0.250 45.522 45.100 0.287 0.000 0.851 143 G HN 0.737 nan 8.290 nan 0.000 0.573 144 N N 0.283 118.939 118.700 -0.073 0.000 2.610 144 N HA 0.471 5.211 4.740 0.000 0.000 0.264 144 N C -2.631 172.520 175.510 -0.598 0.000 1.348 144 N CA -1.797 50.937 53.050 -0.527 0.000 0.819 144 N CB 1.777 39.870 38.487 -0.657 0.000 1.521 144 N HN 0.046 nan 8.380 nan 0.000 0.497 145 P HA 0.057 nan 4.420 nan 0.000 0.225 145 P C 0.763 177.814 177.300 -0.414 0.000 1.148 145 P CA 0.822 63.590 63.100 -0.553 0.000 0.779 145 P CB 0.233 31.593 31.700 -0.565 0.000 0.780 146 I N -0.505 119.761 120.570 -0.506 0.000 2.193 146 I HA -0.198 3.972 4.170 0.000 0.000 0.240 146 I C 2.377 178.321 176.117 -0.289 0.000 1.084 146 I CA 1.264 62.319 61.300 -0.408 0.000 1.365 146 I CB -0.484 37.169 38.000 -0.579 0.000 1.064 146 I HN -0.118 nan 8.210 nan 0.000 0.410 147 K N 1.755 121.998 120.400 -0.261 0.000 2.103 147 K HA -0.187 4.133 4.320 0.000 0.000 0.207 147 K C 1.657 178.166 176.600 -0.152 0.000 1.048 147 K CA 1.682 57.883 56.287 -0.143 0.000 0.930 147 K CB -0.177 32.336 32.500 0.022 0.000 0.716 147 K HN 0.342 nan 8.250 nan 0.000 0.444 148 E N -0.211 119.892 120.200 -0.161 0.000 2.489 148 E HA -0.003 4.347 4.350 0.000 0.000 0.193 148 E C -0.190 176.341 176.600 -0.116 0.000 1.057 148 E CA 0.056 56.382 56.400 -0.124 0.000 0.866 148 E CB -0.072 29.567 29.700 -0.101 0.000 0.916 148 E HN 0.340 nan 8.360 nan 0.000 0.500 149 N N 0.893 119.511 118.700 -0.137 0.000 2.727 149 N HA -0.179 4.561 4.740 0.000 0.000 0.249 149 N C 0.397 175.853 175.510 -0.090 0.000 1.048 149 N CA 1.260 54.244 53.050 -0.111 0.000 0.714 149 N CB -1.244 37.191 38.487 -0.086 0.000 0.959 149 N HN 0.333 nan 8.380 nan 0.000 0.544 150 T N -3.980 110.509 114.554 -0.107 0.000 2.985 150 T HA 0.568 4.918 4.350 0.000 0.000 0.254 150 T C 0.871 175.534 174.700 -0.063 0.000 1.021 150 T CA 0.386 62.443 62.100 -0.072 0.000 0.957 150 T CB 1.122 69.952 68.868 -0.063 0.000 1.047 150 T HN 0.722 nan 8.240 nan 0.000 0.511 151 G N 0.729 109.470 108.800 -0.097 0.000 2.328 151 G HA2 0.409 4.369 3.960 0.000 0.000 0.299 151 G HA3 0.409 4.369 3.960 0.000 0.000 0.299 151 G C -1.830 173.011 174.900 -0.098 0.000 1.435 151 G CA -1.207 43.854 45.100 -0.066 0.000 0.865 151 G HN 0.313 nan 8.290 nan 0.000 0.601 152 I N 2.100 122.643 120.570 -0.045 0.000 2.337 152 I HA 0.257 4.427 4.170 0.000 0.000 0.291 152 I C -1.989 174.141 176.117 0.022 0.000 1.046 152 I CA -1.794 59.486 61.300 -0.033 0.000 1.324 152 I CB 1.692 39.695 38.000 0.005 0.000 1.409 152 I HN 0.095 nan 8.210 nan 0.000 0.494 153 P HA 0.049 nan 4.420 nan 0.000 0.268 153 P C 0.222 177.755 177.300 0.389 0.000 1.204 153 P CA 0.142 63.323 63.100 0.134 0.000 0.768 153 P CB 0.902 32.473 31.700 -0.214 0.000 0.842 154 I N 1.943 122.804 120.570 0.484 0.000 3.443 154 I HA 0.236 4.406 4.170 0.000 0.000 0.277 154 I C 0.837 177.183 176.117 0.380 0.000 1.169 154 I CA 0.796 62.303 61.300 0.345 0.000 1.419 154 I CB -0.418 37.703 38.000 0.202 0.000 1.331 154 I HN 0.255 nan 8.210 nan 0.000 0.458 155 L N -0.644 120.899 121.223 0.534 0.000 2.415 155 L HA 0.550 4.890 4.340 0.000 0.000 0.256 155 L C -0.386 176.864 176.870 0.632 0.000 1.010 155 L CA -0.199 54.944 54.840 0.506 0.000 0.826 155 L CB 2.647 44.902 42.059 0.327 0.000 1.405 155 L HN -0.115 nan 8.230 nan 0.000 0.410 156 T N -0.263 114.585 114.554 0.490 0.000 2.883 156 T HA 0.540 4.890 4.350 0.000 0.000 0.301 156 T C -1.918 172.863 174.700 0.136 0.000 1.158 156 T CA -0.356 61.814 62.100 0.117 0.000 1.007 156 T CB 1.676 70.267 68.868 -0.460 0.000 1.186 156 T HN 0.682 nan 8.240 nan 0.000 0.499 157 C N 3.374 122.564 119.300 -0.184 0.000 2.431 157 C HA 0.650 5.110 4.460 0.000 0.000 0.321 157 C C -0.683 174.009 174.990 -0.496 0.000 1.202 157 C CA -0.755 58.000 59.018 -0.438 0.000 1.398 157 C CB 0.780 27.733 27.740 -1.312 0.000 2.047 157 C HN 0.962 nan 8.230 nan 0.000 0.465 158 D N 2.718 122.653 120.400 -0.774 0.000 2.348 158 D HA 0.279 4.919 4.640 0.000 0.000 0.253 158 D C 0.769 176.659 176.300 -0.683 0.000 1.161 158 D CA 0.137 53.373 54.000 -1.273 0.000 0.876 158 D CB 1.398 41.127 40.800 -1.785 0.000 1.160 158 D HN 0.661 nan 8.370 nan 0.000 0.459 159 V N 1.207 120.743 119.914 -0.632 0.000 3.070 159 V HA 0.374 4.494 4.120 0.000 0.000 0.345 159 V C 0.040 175.983 176.094 -0.251 0.000 1.403 159 V CA -0.988 61.140 62.300 -0.286 0.000 1.155 159 V CB -1.054 30.634 31.823 -0.224 0.000 1.140 159 V HN 0.280 nan 8.190 nan 0.000 0.505 160 W N 1.717 122.559 121.300 -0.763 0.000 2.231 160 W HA 0.294 4.954 4.660 0.000 0.000 0.341 160 W C 1.599 177.613 176.519 -0.841 0.000 1.298 160 W CA 0.363 57.233 57.345 -0.792 0.000 1.266 160 W CB 0.301 29.087 29.460 -1.124 0.000 1.172 160 W HN 0.288 nan 8.180 nan 0.000 0.568 161 E N 0.634 120.514 120.200 -0.534 0.000 2.160 161 E HA -0.306 4.044 4.350 0.000 0.000 0.195 161 E C 2.007 178.119 176.600 -0.814 0.000 0.991 161 E CA 1.751 57.657 56.400 -0.823 0.000 0.810 161 E CB -0.295 29.094 29.700 -0.518 0.000 0.742 161 E HN 0.658 nan 8.360 nan 0.000 0.466 162 H N -0.657 118.134 119.070 -0.465 0.000 2.518 162 H HA 0.103 4.659 4.556 0.000 0.000 0.289 162 H C 1.837 176.797 175.328 -0.614 0.000 1.051 162 H CA 0.792 56.542 56.048 -0.496 0.000 1.280 162 H CB -0.011 29.375 29.762 -0.626 0.000 1.380 162 H HN 0.125 nan 8.280 nan 0.000 0.566 163 A N 1.175 123.592 122.820 -0.671 0.000 2.067 163 A HA -0.127 4.193 4.320 0.000 0.000 0.219 163 A C 1.499 178.937 177.584 -0.243 0.000 1.158 163 A CA 1.212 53.017 52.037 -0.386 0.000 0.661 163 A CB -0.664 18.140 19.000 -0.325 0.000 0.801 163 A HN 0.788 nan 8.150 nan 0.000 0.452 164 Y N -7.342 112.745 120.300 -0.356 0.000 2.666 164 Y HA 0.413 4.963 4.550 0.000 0.000 0.260 164 Y C 1.392 177.291 175.900 -0.002 0.000 1.089 164 Y CA -0.751 57.212 58.100 -0.227 0.000 1.246 164 Y CB -0.326 37.756 38.460 -0.631 0.000 1.353 164 Y HN 0.027 nan 8.280 nan 0.000 0.558 165 Y N 1.322 121.404 120.300 -0.363 0.000 2.293 165 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 165 Y C 2.034 177.885 175.900 -0.080 0.000 1.137 165 Y CA 1.753 59.727 58.100 -0.210 0.000 1.202 165 Y CB -0.083 38.199 38.460 -0.295 0.000 0.990 165 Y HN 0.215 nan 8.280 nan 0.000 0.537 166 I N -0.333 120.241 120.570 0.005 0.000 2.226 166 I HA -0.310 3.860 4.170 0.000 0.000 0.245 166 I C 1.586 177.644 176.117 -0.098 0.000 1.100 166 I CA 1.693 62.971 61.300 -0.037 0.000 1.374 166 I CB -0.192 37.797 38.000 -0.018 0.000 1.057 166 I HN 0.159 nan 8.210 nan 0.000 0.413 167 D N -0.929 119.393 120.400 -0.130 0.000 2.301 167 D HA -0.051 4.589 4.640 0.000 0.000 0.206 167 D C 1.188 177.104 176.300 -0.640 0.000 0.979 167 D CA 1.242 55.003 54.000 -0.399 0.000 0.874 167 D CB 0.261 40.741 40.800 -0.533 0.000 0.968 167 D HN 0.368 nan 8.370 nan 0.000 0.510 168 Y N -0.154 120.157 120.300 0.018 0.000 2.563 168 Y HA 0.214 4.764 4.550 0.000 0.000 0.250 168 Y C 1.125 176.947 175.900 -0.130 0.000 1.126 168 Y CA -0.525 57.580 58.100 0.009 0.000 1.231 168 Y CB 0.623 39.149 38.460 0.111 0.000 1.288 168 Y HN -0.316 nan 8.280 nan 0.000 0.537 169 R N 0.908 121.237 120.500 -0.286 0.000 3.793 169 R HA -0.325 4.015 4.340 0.000 0.000 0.464 169 R C 1.227 177.114 176.300 -0.688 0.000 0.241 169 R CA 1.814 57.366 56.100 -0.914 0.000 1.464 169 R CB -1.745 28.248 30.300 -0.513 0.000 0.954 169 R HN 0.548 nan 8.270 nan 0.000 0.583 170 N N 2.222 120.745 118.700 -0.296 0.000 2.515 170 N HA -0.099 4.641 4.740 0.000 0.000 0.185 170 N C 0.146 175.715 175.510 0.099 0.000 1.109 170 N CA 0.754 53.856 53.050 0.087 0.000 0.903 170 N CB -0.157 38.396 38.487 0.109 0.000 0.969 170 N HN 0.354 nan 8.380 nan 0.000 0.450 171 D N 1.717 122.147 120.400 0.051 0.000 2.608 171 D HA 0.076 4.716 4.640 0.000 0.000 0.224 171 D C 1.167 177.398 176.300 -0.116 0.000 1.123 171 D CA -0.316 53.690 54.000 0.010 0.000 1.030 171 D CB 0.021 40.859 40.800 0.065 0.000 1.093 171 D HN 0.136 nan 8.370 nan 0.000 0.497 172 R N 1.944 122.276 120.500 -0.279 0.000 2.120 172 R HA -0.119 4.222 4.340 0.000 0.000 0.234 172 R C 1.955 178.052 176.300 -0.338 0.000 1.123 172 R CA 0.650 56.372 56.100 -0.629 0.000 0.975 172 R CB -0.028 29.887 30.300 -0.641 0.000 0.866 172 R HN 0.416 nan 8.270 nan 0.000 0.446 173 L N 0.246 121.350 121.223 -0.200 0.000 2.042 173 L HA -0.195 4.145 4.340 0.000 0.000 0.210 173 L C 2.206 178.981 176.870 -0.158 0.000 1.076 173 L CA 1.660 56.417 54.840 -0.139 0.000 0.749 173 L CB -0.176 41.837 42.059 -0.076 0.000 0.893 173 L HN 0.139 nan 8.230 nan 0.000 0.432 174 S N -1.559 114.030 115.700 -0.184 0.000 2.383 174 S HA -0.233 4.237 4.470 0.000 0.000 0.227 174 S C 1.719 175.977 174.600 -0.570 0.000 1.026 174 S CA 1.284 59.343 58.200 -0.236 0.000 0.981 174 S CB -0.484 62.670 63.200 -0.076 0.000 0.818 174 S HN 0.575 nan 8.310 nan 0.000 0.472 175 Y N 2.642 122.345 120.300 -0.996 0.000 2.097 175 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 175 Y C 2.145 177.829 175.900 -0.360 0.000 1.152 175 Y CA 1.253 58.791 58.100 -0.936 0.000 1.136 175 Y CB -0.802 37.267 38.460 -0.652 0.000 0.975 175 Y HN 0.026 nan 8.280 nan 0.000 0.498 176 V N 1.261 120.897 119.914 -0.464 0.000 2.332 176 V HA -0.323 3.797 4.120 0.000 0.000 0.248 176 V C 2.507 178.535 176.094 -0.110 0.000 1.055 176 V CA 2.372 64.421 62.300 -0.418 0.000 1.038 176 V CB -0.781 30.884 31.823 -0.262 0.000 0.651 176 V HN 0.410 nan 8.190 nan 0.000 0.450 177 K N 0.326 120.718 120.400 -0.013 0.000 2.026 177 K HA -0.184 4.136 4.320 0.000 0.000 0.208 177 K C 2.212 178.890 176.600 0.131 0.000 1.048 177 K CA 1.597 57.980 56.287 0.162 0.000 0.929 177 K CB -0.376 32.169 32.500 0.074 0.000 0.713 177 K HN 0.414 nan 8.250 nan 0.000 0.439 178 A N 0.402 123.227 122.820 0.008 0.000 1.940 178 A HA -0.206 4.114 4.320 0.000 0.000 0.219 178 A C 1.890 179.455 177.584 -0.031 0.000 1.176 178 A CA 1.521 53.600 52.037 0.071 0.000 0.631 178 A CB -1.057 18.058 19.000 0.192 0.000 0.814 178 A HN 0.750 nan 8.150 nan 0.000 0.446 179 W N -0.704 120.387 121.300 -0.349 0.000 2.402 179 W HA -0.146 4.514 4.660 0.000 0.000 0.286 179 W C 1.650 177.943 176.519 -0.376 0.000 1.221 179 W CA 1.466 58.538 57.345 -0.455 0.000 1.257 179 W CB -0.391 28.617 29.460 -0.753 0.000 1.120 179 W HN 0.459 nan 8.180 nan 0.000 0.551 180 W N 0.777 122.018 121.300 -0.099 0.000 2.421 180 W HA -0.174 4.486 4.660 0.000 0.000 0.270 180 W C 1.943 178.285 176.519 -0.295 0.000 1.233 180 W CA 0.782 58.021 57.345 -0.176 0.000 1.226 180 W CB -0.711 28.788 29.460 0.066 0.000 1.121 180 W HN -0.179 nan 8.180 nan 0.000 0.579 181 N N 0.132 118.722 118.700 -0.184 0.000 2.550 181 N HA -0.014 4.726 4.740 0.000 0.000 0.186 181 N C 1.249 176.500 175.510 -0.431 0.000 1.110 181 N CA 0.974 53.804 53.050 -0.367 0.000 0.912 181 N CB -0.101 37.866 38.487 -0.867 0.000 0.968 181 N HN 0.311 nan 8.380 nan 0.000 0.448 182 L N -0.410 120.481 121.223 -0.553 0.000 2.749 182 L HA 0.230 4.570 4.340 0.000 0.000 0.242 182 L C 0.629 177.070 176.870 -0.715 0.000 1.103 182 L CA -0.078 54.420 54.840 -0.569 0.000 0.906 182 L CB 0.577 42.309 42.059 -0.545 0.000 1.228 182 L HN -0.162 nan 8.230 nan 0.000 0.517 183 V N 2.504 121.829 119.914 -0.981 0.000 2.557 183 V HA -0.024 4.096 4.120 0.000 0.000 0.301 183 V C 0.195 175.749 176.094 -0.899 0.000 1.026 183 V CA 0.198 61.808 62.300 -1.150 0.000 1.137 183 V CB 0.528 31.499 31.823 -1.420 0.000 0.917 183 V HN 0.308 nan 8.190 nan 0.000 0.484 184 N N 6.585 124.911 118.700 -0.624 0.000 2.521 184 N HA 0.178 4.918 4.740 0.000 0.000 0.236 184 N C 0.394 175.773 175.510 -0.218 0.000 1.067 184 N CA -0.116 52.738 53.050 -0.327 0.000 0.939 184 N CB 0.375 38.761 38.487 -0.169 0.000 1.201 184 N HN 0.842 nan 8.380 nan 0.000 0.511 185 W N 2.195 123.479 121.300 -0.027 0.000 2.467 185 W HA 0.030 4.690 4.660 0.000 0.000 0.275 185 W C 1.677 178.122 176.519 -0.123 0.000 1.239 185 W CA -0.367 56.899 57.345 -0.131 0.000 1.266 185 W CB 0.152 29.411 29.460 -0.335 0.000 1.112 185 W HN 0.451 nan 8.180 nan 0.000 0.576 186 N N 0.232 119.045 118.700 0.189 0.000 2.120 186 N HA -0.191 4.549 4.740 0.000 0.000 0.188 186 N C 1.441 177.049 175.510 0.164 0.000 1.024 186 N CA 1.260 54.410 53.050 0.167 0.000 0.852 186 N CB -0.969 37.628 38.487 0.184 0.000 1.003 186 N HN 0.087 nan 8.380 nan 0.000 0.424 187 F N 1.717 121.661 119.950 -0.011 0.000 2.146 187 F HA -0.006 4.521 4.527 0.000 0.000 0.298 187 F C 2.159 177.951 175.800 -0.013 0.000 1.096 187 F CA 1.051 59.023 58.000 -0.046 0.000 1.275 187 F CB -0.588 38.334 39.000 -0.130 0.000 1.008 187 F HN 0.021 nan 8.300 nan 0.000 0.480 188 A N 0.518 123.336 122.820 -0.003 0.000 1.883 188 A HA -0.235 4.085 4.320 0.000 0.000 0.217 188 A C 2.149 179.714 177.584 -0.033 0.000 1.186 188 A CA 1.958 53.979 52.037 -0.026 0.000 0.624 188 A CB -0.996 18.108 19.000 0.174 0.000 0.822 188 A HN 0.483 nan 8.150 nan 0.000 0.444 189 N N -0.284 118.418 118.700 0.004 0.000 2.120 189 N HA -0.126 4.614 4.740 0.000 0.000 0.188 189 N C 1.899 177.397 175.510 -0.021 0.000 1.024 189 N CA 1.955 54.998 53.050 -0.011 0.000 0.852 189 N CB -0.542 37.941 38.487 -0.006 0.000 1.003 189 N HN 0.721 nan 8.380 nan 0.000 0.424 190 E N 1.598 121.779 120.200 -0.033 0.000 2.072 190 E HA -0.092 4.258 4.350 0.000 0.000 0.191 190 E C 1.783 178.341 176.600 -0.070 0.000 0.985 190 E CA 1.163 57.546 56.400 -0.029 0.000 0.801 190 E CB -0.715 28.989 29.700 0.007 0.000 0.750 190 E HN 0.355 nan 8.360 nan 0.000 0.452 191 N N -0.110 118.485 118.700 -0.175 0.000 2.188 191 N HA -0.064 4.676 4.740 0.000 0.000 0.184 191 N C 1.826 177.317 175.510 -0.032 0.000 1.018 191 N CA 1.316 54.286 53.050 -0.133 0.000 0.858 191 N CB -0.240 38.102 38.487 -0.242 0.000 0.989 191 N HN 0.383 nan 8.380 nan 0.000 0.426 192 L N 1.769 122.975 121.223 -0.028 0.000 2.056 192 L HA -0.123 4.217 4.340 0.000 0.000 0.207 192 L C 2.413 179.285 176.870 0.003 0.000 1.078 192 L CA 2.029 56.870 54.840 0.000 0.000 0.749 192 L CB -0.944 41.115 42.059 0.000 0.000 0.901 192 L HN 0.135 nan 8.230 nan 0.000 0.433 193 K N -0.425 119.974 120.400 -0.002 0.000 2.009 193 K HA -0.185 4.135 4.320 0.000 0.000 0.210 193 K C 1.906 178.513 176.600 0.012 0.000 1.049 193 K CA 1.910 58.200 56.287 0.006 0.000 0.929 193 K CB -1.534 30.971 32.500 0.008 0.000 0.714 193 K HN 0.577 nan 8.250 nan 0.000 0.440 194 N N 0.447 119.156 118.700 0.015 0.000 2.223 194 N HA -0.037 4.703 4.740 0.000 0.000 0.185 194 N C 1.997 177.523 175.510 0.026 0.000 1.016 194 N CA 1.508 54.574 53.050 0.025 0.000 0.863 194 N CB -0.332 38.177 38.487 0.036 0.000 0.983 194 N HN 0.553 nan 8.380 nan 0.000 0.429 195 A N 0.398 123.232 122.820 0.024 0.000 1.968 195 A HA 0.062 4.382 4.320 0.000 0.000 0.217 195 A C 2.222 179.815 177.584 0.015 0.000 1.169 195 A CA 0.670 52.721 52.037 0.023 0.000 0.638 195 A CB -0.375 18.642 19.000 0.029 0.000 0.812 195 A HN 0.192 nan 8.150 nan 0.000 0.446 196 L N -0.609 120.622 121.223 0.012 0.000 2.307 196 L HA 0.090 4.430 4.340 0.000 0.000 0.211 196 L C 1.761 178.635 176.870 0.008 0.000 1.099 196 L CA 0.473 55.318 54.840 0.008 0.000 0.816 196 L CB -0.702 41.360 42.059 0.005 0.000 0.952 196 L HN 0.566 nan 8.230 nan 0.000 0.455 197 N N 0.000 118.707 118.700 0.011 0.000 1.763 197 N HA 0.000 4.740 4.740 0.000 0.000 0.220 197 N CA 0.000 53.057 53.050 0.011 0.000 0.885 197 N CB 0.000 38.495 38.487 0.013 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667